| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAPALEXIN A
ID: ALA2253033
Max Phase: Preclinical
Molecular Formula: C10H8N2OS
Molecular Weight: 204.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2[nH]cc(N=C=S)c12
Standard InChI: InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3
Standard InChI Key: DJDFPSQNQFBWJR-UHFFFAOYSA-N
Associated Targets(non-human)
Plenodomus lingam 178 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 204.25 | Molecular Weight (Monoisotopic): 204.0357 | AlogP: 2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: -0.26 |
References
| 1. Pedras MS, Sarma-Mamillapalle VK.. (2012) The cruciferous phytoalexins rapalexin A, brussalexin A and erucalexin: chemistry and metabolism in Leptosphaeria maculans., 20 (13): [PMID:22672981] [10.1016/j.bmc.2012.05.020] |
Source
Source(1):